Navigation

HEAS Data Platform · Materials Science Database

Tb7ErSc4

Alexandria ALEX

Alex-ID: agm003668087 · Space group: C2/m (#12)

Basic Information

Formula
Tb7ErSc4
Alex-ID
agm003668087
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.34
ų
Cell a
5.7522
Å
Cell b
9.0618
Å
Cell c
8.2528
Å
α angle
65.52
°
β angle
69.60
°
γ angle
71.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7ErSc4
Tb
7.00 · 58.3%
Er
1.00 · 8.3%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2501
eV/atom
Formation energy
0.2485
eV/atom
Corrected total energy
-59.3329
eV
Raw total energy
-59.3329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.1652
Total magnetisation
0.4328
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Tb5Er Tb Sc

Computed at

2022-04-20 15:04:51.118426

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003668087).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003668087
data_agm003668087
_cell_length_a     5.75224
_cell_length_b     9.06181
_cell_length_c     8.25280
_cell_angle_alpha  65.52005
_cell_angle_beta   69.60427
_cell_angle_gamma  71.49492
_cell_volume       359.34365
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.79165 0.88244 0.53426 1.00000
  Tb2 Tb 0.20835 0.11756 0.46574 1.00000
  Tb3 Tb 0.08798 0.55419 0.26984 1.00000
  Tb4 Tb 0.91202 0.44581 0.73016 1.00000
  Tb5 Tb 0.24039 0.72454 0.79469 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Tb7 Tb 0.75961 0.27546 0.20531 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.55516 0.29835 0.59132 1.00000
  Sc2 Sc 0.44484 0.70165 0.40868 1.00000
  Sc3 Sc 0.66659 0.65155 0.01527 1.00000
  Sc4 Sc 0.33341 0.34845 0.98473 1.00000
Get direct link